Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9957,1.8008,-.6526;-.8908,1.6155,.2934;-.0742,1.8328,-.9806;1.8808,1.1152,-.617;-2.0323,-1.3682,1.3968;-1.9274,-1.2485,.42;-1.5666,-.869,-1.2105;-1.4047,.091,-1.0974;-1.5294,-2.1631,1.5986;-.6689,-1.2582,-1.2668;1.7035,1.7446,-1.3452;2.0216,2.5909,-1.0165;1.0143,-1.8819,-1.2222;1.3568,-1.3289,-.4921;1.4013,-1.4903,-2.0109;-.3889,.6684,1.9482;-.412,.9295,2.8733;-1.0124,-.0946,1.8544;1.8528,-.0924,.7029;1.0804,.1785,1.2553;2.5929,-.2134,1.3048; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.7623964505 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.202e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9957,1.8008,-.6526;-.8908,1.6155,.2934;-.0742,1.8328,-.9806;1.8808,1.1152,-.617;-2.0323,-1.3682,1.3968;-1.9274,-1.2485,.42;-1.5666,-.869,-1.2105;-1.4047,.091,-1.0974;-1.5294,-2.1631,1.5986;-.6689,-1.2582,-1.2668;1.7035,1.7446,-1.3452;2.0216,2.5909,-1.0165;1.0143,-1.8819,-1.2222;1.3568,-1.3289,-.4921;1.4013,-1.4903,-2.0109;-.3889,.6684,1.9482;-.412,.9295,2.8733;-1.0124,-.0946,1.8544;1.8528,-.0924,.7029;1.0804,.1785,1.2553;2.5929,-.2134,1.3048; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1524 GEPOL Volume 817.0116 GEPOL Surface-area 658.3794 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01039795 395.76239645 -929.77279440 -1524.33601524 594.56322084 -0.06849844 -1064.68243087 530.67203292 2.00629083 34.999968401148 34.999968401148 69.999936802296 -35.079589288821 -3.127443419618 -38.207032708439 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3714 -530.2993 -530.0740 -530.0657 -530.0489 -529.8298 -529.7096 -30.5963 -30.2511 -30.1004 -30.0646 -29.8024 -29.6674 -29.3340 -16.4342 -16.1663 -15.9069 -15.8025 -15.7555 -15.5995 -15.5064 -13.2263 -12.8683 -12.4433 -12.3409 -12.1564 -11.9643 -11.4911 -10.2790 -10.1586 -10.0017 -9.9350 -9.9220 -9.7771 -9.6494 2.8902 4.2844 4.6773 4.9562 5.3428 5.9481 7.2533 7.8815 8.2561 8.7154 9.1560 9.4320 9.6007 9.8354 22.5517 22.8064 23.2999 23.4467 23.6936 23.9606 24.2873 24.9380 25.6020 25.8290 26.3627 26.4493 26.9004 27.3856 27.5061 27.9029 28.4305 28.9282 29.1835 29.6840 30.4069 31.0203 31.6037 31.7814 32.2083 32.6169 32.6914 33.1258 33.7092 34.3388 35.2894 36.3229 37.9356 38.4197 39.8363 46.5373 47.6851 48.1023 48.2166 48.3275 48.3700 48.5037 48.5174 48.5682 48.5867 48.7137 48.8007 48.8671 48.9407 49.0904 49.2181 49.3199 49.4695 49.5601 50.2175 50.8609 52.3625 52.9167 53.3387 53.9767 54.0402 54.9667 56.0335 68.0143 68.2642 68.8237 68.9161 69.6836 70.4221 71.1049 73.6342 73.8395 74.1270 74.5261 75.1671 75.3137 75.6713 687.0241 689.2243 691.6367 694.1892 694.7459 695.3610 696.6808 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.935868 0.446401 0.446795 0.461114 -0.916397 0.457995 -0.951367 0.444037 0.458397 0.446556 -0.912537 0.458468 -0.910388 0.462902 0.458196 -0.902554 0.470453 0.468980 -0.899687 0.476128 0.472377 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9359 0.5536 0.5532 0.5389 8.9164 0.5420 8.9514 0.5560 0.5416 0.5534 8.9125 0.5415 8.9104 0.5371 0.5418 8.9026 0.5295 0.5310 8.8997 0.5239 0.5276 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9359 0.4464 0.4468 0.4611 -0.9164 0.4580 -0.9514 0.4440 0.4584 0.4466 -0.9125 0.4585 -0.9104 0.4629 0.4582 -0.9026 0.4705 0.4690 -0.8997 0.4761 0.4724 1.6007 0.8173 0.8277 0.8099 1.6265 0.8193 1.5875 0.8311 0.7744 0.8282 1.6263 0.7746 1.6313 0.8085 0.7745 1.6775 0.7644 0.8051 1.6880 0.7964 0.7627 1.6007 0.8173 0.8277 0.8099 1.6265 0.8193 1.5875 0.8311 0.7744 0.8282 1.6263 0.7746 1.6313 0.8085 0.7745 1.6775 0.7644 0.8051 1.6880 0.7964 0.7627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7210 0.6841 0.1515 0.1450 0.6762 0.1290 0.6432 0.7748 0.1756 0.1771 0.6803 0.6797 0.1478 0.7756 0.6782 0.7751 0.1283 0.7617 0.6268 0.1578 0.6328 0.7599 0 1 0 2 0 7 2 10 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007676458 -533.958251619561 2.69676 0.34477 3.04153 0.45919 -0.01354 0.44565 2.40033 0.33960 2.73993 4.11785 10.46675 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.996,1.8016,-.6553;-.8911,1.6167,.2909;-.0742,1.836,-.9819;1.8828,1.1174,-.6193;-2.034,-1.3702,1.3987;-1.9281,-1.2498,.4224;-1.5664,-.8705,-1.2095;-1.4033,.0892,-1.0982;-1.5296,-2.1646,1.6;-.6691,-1.2601,-1.2644;1.7048,1.7502,-1.3437;2.0247,2.594,-1.0109;1.0155,-1.8854,-1.2222;1.3559,-1.3301,-.4927;1.399,-1.492,-2.0122;-.3908,.6701,1.9471;-.4089,.9276,2.8739;-1.0156,-.0917,1.8539;1.8519,-.0932,.7017;1.0801,.176,1.255;2.5935,-.2126,1.3027; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.5715474976 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.212e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.996,1.8016,-.6553;-.8911,1.6167,.2909;-.0742,1.836,-.9819;1.8828,1.1174,-.6193;-2.034,-1.3702,1.3987;-1.9281,-1.2498,.4224;-1.5664,-.8705,-1.2095;-1.4033,.0892,-1.0982;-1.5296,-2.1646,1.6;-.6691,-1.2601,-1.2644;1.7048,1.7502,-1.3437;2.0247,2.594,-1.0109;1.0155,-1.8854,-1.2222;1.3559,-1.3301,-.4927;1.399,-1.492,-2.0122;-.3908,.6701,1.9471;-.4089,.9276,2.8739;-1.0156,-.0917,1.8539;1.8519,-.0932,.7017;1.0801,.176,1.255;2.5935,-.2126,1.3027; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1524 GEPOL Volume 817.3129 GEPOL Surface-area 658.7152 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01030352 395.57154750 -929.58185101 -1523.95062800 594.36877698 -0.06861862 -1064.67971343 530.66940991 2.00629562 34.999969617713 34.999969617713 69.999939235425 -35.079336016644 -3.127314076083 -38.206650092726 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3667 -530.2900 -530.0752 -530.0709 -530.0479 -529.8305 -529.7140 -30.5919 -30.2487 -30.0975 -30.0685 -29.8011 -29.6695 -29.3386 -16.4255 -16.1629 -15.9071 -15.8027 -15.7504 -15.6000 -15.5041 -13.2215 -12.8668 -12.4464 -12.3423 -12.1589 -11.9623 -11.4934 -10.2754 -10.1580 -10.0003 -9.9366 -9.9227 -9.7790 -9.6523 2.8869 4.2817 4.6739 4.9540 5.3389 5.9456 7.2492 7.8763 8.2492 8.7102 9.1488 9.4273 9.5957 9.8272 22.5533 22.8112 23.3062 23.4493 23.6929 23.9638 24.2836 24.9445 25.6077 25.8335 26.3642 26.4548 26.9016 27.3830 27.5014 27.9096 28.4332 28.9212 29.1833 29.6794 30.4057 31.0171 31.5924 31.7675 32.2064 32.6054 32.6804 33.1276 33.6917 34.3351 35.2750 36.3227 37.9369 38.4183 39.8343 46.5351 47.6803 48.1007 48.2176 48.3276 48.3713 48.5013 48.5173 48.5633 48.5860 48.7176 48.8032 48.8664 48.9425 49.0940 49.2161 49.3154 49.4643 49.5596 50.2155 50.8632 52.3702 52.9130 53.3446 53.9803 54.0440 54.9714 56.0420 68.0141 68.2416 68.8076 68.8977 69.6609 70.3992 71.0917 73.6142 73.8362 74.1248 74.5228 75.1332 75.3015 75.6383 687.0228 689.2171 691.6196 694.1850 694.7319 695.3452 696.6657 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.935850 0.446397 0.446805 0.461026 -0.916381 0.457980 -0.951239 0.444032 0.458382 0.446495 -0.912413 0.458532 -0.910482 0.462879 0.458178 -0.902467 0.470452 0.468864 -0.899581 0.475997 0.472394 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9358 0.5536 0.5532 0.5390 8.9164 0.5420 8.9512 0.5560 0.5416 0.5535 8.9124 0.5415 8.9105 0.5371 0.5418 8.9025 0.5295 0.5311 8.8996 0.5240 0.5276 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9358 0.4464 0.4468 0.4610 -0.9164 0.4580 -0.9512 0.4440 0.4584 0.4465 -0.9124 0.4585 -0.9105 0.4629 0.4582 -0.9025 0.4705 0.4689 -0.8996 0.4760 0.4724 1.6006 0.8172 0.8276 0.8100 1.6264 0.8193 1.5875 0.8311 0.7744 0.8283 1.6264 0.7746 1.6311 0.8085 0.7746 1.6775 0.7644 0.8052 1.6881 0.7965 0.7627 1.6006 0.8172 0.8276 0.8100 1.6264 0.8193 1.5875 0.8311 0.7744 0.8283 1.6264 0.7746 1.6311 0.8085 0.7746 1.6775 0.7644 0.8052 1.6881 0.7965 0.7627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7211 0.6843 0.1513 0.1448 0.6767 0.1287 0.6435 0.7749 0.1752 0.1768 0.6806 0.6799 0.1477 0.7755 0.6782 0.7752 0.1283 0.7617 0.6272 0.1576 0.6332 0.7599 0 1 0 2 0 7 2 10 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007669815 -533.958224308823 2.70163 0.34505 3.04668 0.45832 -0.01242 0.44590 2.40179 0.33903 2.74082 4.12228 10.47800 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.995,1.8055,-.6613;-.8902,1.6204,.2848;-.073,1.8383,-.9866;1.8864,1.1314,-.6135;-2.0377,-1.3745,1.4036;-1.9306,-1.2553,.4279;-1.5681,-.8728,-1.2069;-1.4044,.0864,-1.0962;-1.5341,-2.1699,1.6045;-.6708,-1.261,-1.2633;1.7119,1.7608,-1.3402;2.0283,2.6053,-1.0062;1.0139,-1.8906,-1.2233;1.3565,-1.3353,-.4949;1.3982,-1.5002,-2.015;-.3943,.6728,1.9444;-.4085,.9285,2.8725;-1.0136,-.0933,1.8551;1.8508,-.0978,.6989;1.0818,.1761,1.2524;2.5938,-.2162,1.2992; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.1170361147 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.234e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.995,1.8055,-.6613;-.8902,1.6204,.2848;-.073,1.8383,-.9866;1.8864,1.1314,-.6135;-2.0377,-1.3745,1.4036;-1.9306,-1.2553,.4279;-1.5681,-.8728,-1.2069;-1.4044,.0864,-1.0962;-1.5341,-2.1699,1.6045;-.6708,-1.261,-1.2633;1.7119,1.7608,-1.3402;2.0283,2.6053,-1.0062;1.0139,-1.8906,-1.2233;1.3565,-1.3353,-.4949;1.3982,-1.5002,-2.015;-.3943,.6728,1.9444;-.4085,.9285,2.8725;-1.0136,-.0933,1.8551;1.8508,-.0978,.6989;1.0818,.1761,1.2524;2.5938,-.2162,1.2992; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1522 GEPOL Volume 817.8647 GEPOL Surface-area 659.3401 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01018281 395.11703611 -929.12721892 -1523.04557688 593.91835796 -0.06884296 -1064.67785614 530.66767333 2.00629869 34.999969246446 34.999969246446 69.999938492891 -35.078856543796 -3.127022196734 -38.205878740530 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3746 -530.2998 -530.0730 -530.0699 -530.0486 -529.8325 -529.7194 -30.5897 -30.2488 -30.0951 -30.0740 -29.8035 -29.6747 -29.3477 -16.4187 -16.1570 -15.9044 -15.8034 -15.7436 -15.6009 -15.5000 -13.2137 -12.8672 -12.4483 -12.3468 -12.1613 -11.9613 -11.5023 -10.2791 -10.1594 -10.0021 -9.9413 -9.9230 -9.7807 -9.6580 2.8821 4.2786 4.6667 4.9459 5.3293 5.9363 7.2394 7.8633 8.2347 8.6978 9.1272 9.4121 9.5873 9.8070 22.5558 22.8210 23.3161 23.4518 23.7006 23.9694 24.2861 24.9584 25.6215 25.8498 26.3748 26.4671 26.9025 27.3898 27.4927 27.9128 28.4311 28.8997 29.1774 29.6782 30.4130 31.0056 31.5640 31.7362 32.1998 32.5694 32.6603 33.1068 33.6640 34.3044 35.2434 36.3047 37.8951 38.4088 39.8352 46.5192 47.6701 48.1012 48.2153 48.3256 48.3668 48.4974 48.5158 48.5555 48.5811 48.7157 48.8053 48.8665 48.9444 49.0951 49.2139 49.3087 49.4614 49.5609 50.2128 50.8674 52.3709 52.9055 53.3543 53.9848 54.0563 54.9835 56.0463 68.0204 68.2087 68.7931 68.8652 69.6081 70.3661 71.0577 73.5781 73.7982 74.0875 74.4971 75.0800 75.2665 75.5634 687.0076 689.1915 691.5858 694.1680 694.6969 695.2976 696.6299 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.935664 0.446387 0.446717 0.460833 -0.916302 0.457905 -0.951001 0.443916 0.458336 0.446429 -0.912131 0.458509 -0.910606 0.462827 0.458150 -0.902369 0.470470 0.468642 -0.899286 0.475809 0.472428 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9357 0.5536 0.5533 0.5392 8.9163 0.5421 8.9510 0.5561 0.5417 0.5536 8.9121 0.5415 8.9106 0.5372 0.5418 8.9024 0.5295 0.5314 8.8993 0.5242 0.5276 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9357 0.4464 0.4467 0.4608 -0.9163 0.4579 -0.9510 0.4439 0.4583 0.4464 -0.9121 0.4585 -0.9106 0.4628 0.4582 -0.9024 0.4705 0.4686 -0.8993 0.4758 0.4724 1.6006 0.8171 0.8276 0.8101 1.6264 0.8193 1.5876 0.8312 0.7744 0.8283 1.6265 0.7746 1.6308 0.8086 0.7746 1.6774 0.7644 0.8055 1.6883 0.7967 0.7626 1.6006 0.8171 0.8276 0.8101 1.6264 0.8193 1.5876 0.8312 0.7744 0.8283 1.6265 0.7746 1.6308 0.8086 0.7746 1.6774 0.7644 0.8055 1.6883 0.7967 0.7626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7214 0.6850 0.1506 0.1442 0.6776 0.1281 0.6444 0.7750 0.1744 0.1760 0.6814 0.6802 0.1475 0.7757 0.6782 0.7752 0.1284 0.7617 0.6283 0.1569 0.6342 0.7600 0 1 0 2 0 7 2 10 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007650956 -533.958275743541 2.71060 0.34551 3.05611 0.45653 -0.01128 0.44525 2.40589 0.33782 2.74371 4.13110 10.50043 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.995,1.8054,-.6628;-.8897,1.6216,.2835;-.073,1.842,-.9876;1.8892,1.1347,-.6149;-2.039,-1.3764,1.406;-1.9333,-1.2571,.4303;-1.5688,-.8747,-1.2057;-1.4043,.0845,-1.0962;-1.5341,-2.171,1.6063;-.6718,-1.2638,-1.2621;1.7134,1.7674,-1.3385;2.0315,2.6103,-1.002;1.0138,-1.8926,-1.224;1.3565,-1.3375,-.4954;1.398,-1.5023,-2.0154;-.3935,.6722,1.944;-.41,.9308,2.871;-1.0166,-.0905,1.855;1.8522,-.0983,.6968;1.0818,.1723,1.2498;2.5938,-.2182,1.298; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.9291624743 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.238e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.995,1.8054,-.6628;-.8897,1.6216,.2835;-.073,1.842,-.9876;1.8892,1.1347,-.6149;-2.039,-1.3764,1.406;-1.9333,-1.2571,.4303;-1.5688,-.8747,-1.2057;-1.4043,.0845,-1.0962;-1.5341,-2.171,1.6063;-.6718,-1.2638,-1.2621;1.7134,1.7674,-1.3385;2.0315,2.6103,-1.002;1.0138,-1.8926,-1.224;1.3565,-1.3375,-.4954;1.398,-1.5023,-2.0154;-.3935,.6722,1.944;-.41,.9308,2.871;-1.0166,-.0905,1.855;1.8522,-.0983,.6968;1.0818,.1723,1.2498;2.5938,-.2182,1.298; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1522 GEPOL Volume 818.1454 GEPOL Surface-area 659.6766 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01016737 394.92916247 -928.93932985 -1522.67362352 593.73429367 -0.06866796 -1064.68004621 530.66987884 2.00629448 34.999969395841 34.999969395841 69.999938791682 -35.078870347005 -3.126915133686 -38.205785480691 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3743 -530.3058 -530.0789 -530.0688 -530.0541 -529.8378 -529.7094 -30.5900 -30.2498 -30.0973 -30.0722 -29.8072 -29.6756 -29.3473 -16.4193 -16.1580 -15.9026 -15.8053 -15.7439 -15.6011 -15.4971 -13.2163 -12.8677 -12.4494 -12.3439 -12.1599 -11.9659 -11.5030 -10.2785 -10.1651 -10.0037 -9.9400 -9.9251 -9.7819 -9.6555 2.8812 4.2779 4.6658 4.9444 5.3283 5.9346 7.2339 7.8617 8.2283 8.6872 9.1206 9.4055 9.5842 9.7998 22.5629 22.8220 23.3189 23.4589 23.7016 23.9712 24.2804 24.9647 25.6254 25.8532 26.3777 26.4733 26.9029 27.3902 27.4856 27.9160 28.4313 28.8931 29.1746 29.6711 30.4005 31.0028 31.5595 31.7213 32.1947 32.5601 32.6544 33.1099 33.6515 34.2987 35.2327 36.2919 37.8904 38.3846 39.8254 46.5135 47.6652 48.0998 48.2128 48.3225 48.3658 48.4963 48.5145 48.5568 48.5742 48.7143 48.8024 48.8690 48.9435 49.0953 49.2129 49.3042 49.4561 49.5580 50.2170 50.8744 52.3715 52.9128 53.3594 53.9904 54.0631 54.9815 56.0414 68.0127 68.1790 68.7712 68.8488 69.6074 70.3653 71.0564 73.5742 73.7940 74.0846 74.4871 75.0549 75.2573 75.5342 687.0031 689.1802 691.5634 694.1486 694.6727 695.2829 696.6105 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.935464 0.446347 0.446690 0.460548 -0.916171 0.457821 -0.950774 0.443744 0.458309 0.446344 -0.911850 0.458528 -0.910639 0.462797 0.458154 -0.902213 0.470402 0.468456 -0.899062 0.475662 0.472371 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9355 0.5537 0.5533 0.5395 8.9162 0.5422 8.9508 0.5563 0.5417 0.5537 8.9118 0.5415 8.9106 0.5372 0.5418 8.9022 0.5296 0.5315 8.8991 0.5243 0.5276 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9355 0.4463 0.4467 0.4605 -0.9162 0.4578 -0.9508 0.4437 0.4583 0.4463 -0.9118 0.4585 -0.9106 0.4628 0.4582 -0.9022 0.4704 0.4685 -0.8991 0.4757 0.4724 1.6008 0.8171 0.8276 0.8103 1.6265 0.8193 1.5877 0.8313 0.7745 0.8284 1.6266 0.7746 1.6307 0.8086 0.7745 1.6775 0.7644 0.8057 1.6885 0.7969 0.7627 1.6008 0.8171 0.8276 0.8103 1.6265 0.8193 1.5877 0.8313 0.7745 0.8284 1.6266 0.7746 1.6307 0.8086 0.7745 1.6775 0.7644 0.8057 1.6885 0.7969 0.7627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7216 0.6854 0.1503 0.1439 0.6782 0.1278 0.6449 0.7750 0.1740 0.1755 0.6818 0.6804 0.1474 0.7757 0.6782 0.7753 0.1284 0.7618 0.6289 0.1566 0.6347 0.7600 0 1 0 2 0 7 2 10 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007642716 -533.958334185797 2.70660 0.34523 3.05183 0.45753 -0.01024 0.44729 2.40451 0.33639 2.74091 4.12629 10.48820 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9938,1.8057,-.6654;-.8916,1.6227,.2812;-.071,1.8446,-.9876;1.8924,1.1367,-.618;-2.0415,-1.3773,1.4084;-1.9346,-1.2584,.4328;-1.5689,-.8774,-1.2048;-1.4037,.082,-1.098;-1.5374,-2.1717,1.6101;-.6725,-1.2686,-1.26;1.7171,1.7761,-1.3366;2.0339,2.6172,-.9934;1.015,-1.8971,-1.224;1.3555,-1.339,-.4969;1.3949,-1.5051,-2.0161;-.3955,.6742,1.9429;-.4077,.9287,2.8704;-1.0155,-.0909,1.8553;1.8518,-.0991,.694;1.0815,.1739,1.2462;2.5926,-.2184,1.2956; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.6849450985 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.248e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9938,1.8057,-.6654;-.8916,1.6227,.2812;-.071,1.8446,-.9876;1.8924,1.1367,-.618;-2.0415,-1.3773,1.4084;-1.9346,-1.2584,.4328;-1.5689,-.8774,-1.2048;-1.4037,.082,-1.098;-1.5374,-2.1717,1.6101;-.6725,-1.2686,-1.26;1.7171,1.7761,-1.3366;2.0339,2.6172,-.9934;1.015,-1.8971,-1.224;1.3555,-1.339,-.4969;1.3949,-1.5051,-2.0161;-.3955,.6742,1.9429;-.4077,.9287,2.8704;-1.0155,-.0909,1.8553;1.8518,-.0991,.694;1.0815,.1739,1.2462;2.5926,-.2184,1.2956; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1523 GEPOL Volume 818.4975 GEPOL Surface-area 660.0774 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01001962 394.68494510 -928.69496471 -1522.17578012 593.48081540 -0.06877408 -1064.67887708 530.66885747 2.00629613 34.999969869426 34.999969869426 69.999939738852 -35.078899811783 -3.126783128215 -38.205682939998 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3797 -530.3036 -530.0708 -530.0680 -530.0473 -529.8313 -529.7184 -30.5912 -30.2507 -30.0978 -30.0683 -29.8087 -29.6747 -29.3487 -16.4202 -16.1596 -15.9012 -15.8055 -15.7437 -15.6042 -15.4969 -13.2167 -12.8663 -12.4438 -12.3427 -12.1578 -11.9626 -11.5057 -10.2809 -10.1658 -10.0035 -9.9383 -9.9239 -9.7819 -9.6574 2.8791 4.2774 4.6661 4.9434 5.3293 5.9323 7.2292 7.8572 8.2232 8.6821 9.1103 9.3972 9.5729 9.7863 22.5712 22.8308 23.3262 23.4732 23.7037 23.9759 24.2822 24.9723 25.6236 25.8598 26.3814 26.4769 26.9062 27.3883 27.4799 27.9170 28.4404 28.8842 29.1676 29.6566 30.4039 30.9992 31.5415 31.7155 32.1968 32.5438 32.6489 33.1050 33.6342 34.2979 35.2130 36.2970 37.8882 38.3838 39.8124 46.5097 47.6611 48.1007 48.2122 48.3231 48.3658 48.4934 48.5161 48.5544 48.5741 48.7140 48.8015 48.8681 48.9453 49.0969 49.2119 49.3080 49.4589 49.5582 50.2187 50.8712 52.3748 52.9127 53.3602 53.9937 54.0645 54.9777 56.0453 68.0307 68.1512 68.7756 68.8222 69.5984 70.3647 71.0311 73.5542 73.7772 74.0754 74.4887 75.0302 75.2350 75.5031 686.9995 689.1740 691.5416 694.1481 694.6608 695.2545 696.5858 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.935376 0.446309 0.446663 0.460409 -0.916092 0.457794 -0.950585 0.443691 0.458227 0.446327 -0.911690 0.458590 -0.910661 0.462772 0.458073 -0.902068 0.470296 0.468300 -0.898864 0.475557 0.472327 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9354 0.5537 0.5533 0.5396 8.9161 0.5422 8.9506 0.5563 0.5418 0.5537 8.9117 0.5414 8.9107 0.5372 0.5419 8.9021 0.5297 0.5317 8.8989 0.5244 0.5277 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9354 0.4463 0.4467 0.4604 -0.9161 0.4578 -0.9506 0.4437 0.4582 0.4463 -0.9117 0.4586 -0.9107 0.4628 0.4581 -0.9021 0.4703 0.4683 -0.8989 0.4756 0.4723 1.6007 0.8170 0.8276 0.8103 1.6264 0.8193 1.5877 0.8313 0.7745 0.8284 1.6267 0.7746 1.6306 0.8087 0.7746 1.6774 0.7645 0.8059 1.6887 0.7970 0.7627 1.6007 0.8170 0.8276 0.8103 1.6264 0.8193 1.5877 0.8313 0.7745 0.8284 1.6267 0.7746 1.6306 0.8087 0.7746 1.6774 0.7645 0.8059 1.6887 0.7970 0.7627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7219 0.6856 0.1498 0.1436 0.6787 0.1274 0.6454 0.7751 0.1736 0.1751 0.6823 0.6806 0.1472 0.7756 0.6783 0.7754 0.1284 0.7619 0.6296 0.1561 0.6352 0.7601 0 1 0 2 0 7 2 10 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007634344 -533.958268304595 2.70404 0.34560 3.04964 0.45244 -0.00933 0.44312 2.40782 0.33559 2.74341 4.12589 10.48718 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9935,1.8056,-.6647;-.8902,1.6219,.2817;-.0712,1.8433,-.9885;1.8908,1.1393,-.6134;-2.0414,-1.3772,1.4077;-1.9344,-1.2576,.4322;-1.5686,-.8771,-1.2051;-1.4044,.0824,-1.0973;-1.5361,-2.1709,1.6095;-.672,-1.2674,-1.2613;1.717,1.7741,-1.336;2.0332,2.6171,-.9976;1.0141,-1.8965,-1.2235;1.3567,-1.3387,-.4972;1.3956,-1.5067,-2.0161;-.3949,.6732,1.9432;-.4062,.9279,2.8708;-1.0185,-.089,1.8552;1.8513,-.0988,.694;1.0809,.1712,1.2475;2.5931,-.2174,1.2948; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.7596111374 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.246e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9935,1.8056,-.6647;-.8902,1.6219,.2817;-.0712,1.8433,-.9885;1.8908,1.1393,-.6134;-2.0414,-1.3772,1.4077;-1.9344,-1.2576,.4322;-1.5686,-.8771,-1.2051;-1.4044,.0824,-1.0973;-1.5361,-2.1709,1.6095;-.672,-1.2674,-1.2613;1.717,1.7741,-1.336;2.0332,2.6171,-.9976;1.0141,-1.8965,-1.2235;1.3567,-1.3387,-.4972;1.3956,-1.5067,-2.0161;-.3949,.6732,1.9432;-.4062,.9279,2.8708;-1.0185,-.089,1.8552;1.8513,-.0988,.694;1.0809,.1712,1.2475;2.5931,-.2174,1.2948; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1521 GEPOL Volume 818.3261 GEPOL Surface-area 659.8797 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01005344 394.75961114 -928.76966458 -1522.33065675 593.56099217 -0.06870488 -1064.68042815 530.67037471 2.00629332 34.999968189144 34.999968189144 69.999936378289 -35.079121373909 -3.126840456014 -38.205961829923 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3708 -530.2951 -530.0740 -530.0729 -530.0505 -529.8356 -529.7150 -30.5889 -30.2492 -30.0974 -30.0703 -29.8072 -29.6749 -29.3482 -16.4164 -16.1596 -15.9034 -15.8072 -15.7449 -15.6045 -15.4984 -13.2136 -12.8655 -12.4451 -12.3419 -12.1571 -11.9633 -11.5048 -10.2771 -10.1649 -10.0023 -9.9406 -9.9245 -9.7824 -9.6574 2.8815 4.2793 4.6668 4.9435 5.3297 5.9324 7.2316 7.8603 8.2254 8.6871 9.1148 9.3994 9.5777 9.7926 22.5739 22.8257 23.3278 23.4728 23.7050 23.9743 24.2832 24.9711 25.6242 25.8577 26.3832 26.4747 26.9045 27.3874 27.4799 27.9121 28.4310 28.8870 29.1673 29.6671 30.4084 31.0018 31.5473 31.7140 32.2016 32.5524 32.6478 33.1102 33.6377 34.2920 35.2193 36.2916 37.8872 38.3876 39.8170 46.5125 47.6619 48.1013 48.2134 48.3241 48.3667 48.4961 48.5176 48.5567 48.5738 48.7165 48.8037 48.8670 48.9446 49.0952 49.2122 49.3068 49.4578 49.5585 50.2197 50.8750 52.3721 52.9053 53.3620 53.9903 54.0657 54.9792 56.0397 68.0352 68.1715 68.7711 68.8340 69.6079 70.3652 71.0367 73.5634 73.7871 74.0889 74.4883 75.0437 75.2381 75.5087 687.0026 689.1750 691.5554 694.1493 694.6615 695.2719 696.5922 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.935341 0.446327 0.446633 0.460473 -0.916062 0.457764 -0.950528 0.443622 0.458232 0.446323 -0.911834 0.458515 -0.910613 0.462742 0.458071 -0.901898 0.470257 0.468196 -0.898668 0.475486 0.472304 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9353 0.5537 0.5534 0.5395 8.9161 0.5422 8.9505 0.5564 0.5418 0.5537 8.9118 0.5415 8.9106 0.5373 0.5419 8.9019 0.5297 0.5318 8.8987 0.5245 0.5277 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9353 0.4463 0.4466 0.4605 -0.9161 0.4578 -0.9505 0.4436 0.4582 0.4463 -0.9118 0.4585 -0.9106 0.4627 0.4581 -0.9019 0.4703 0.4682 -0.8987 0.4755 0.4723 1.6007 0.8170 0.8276 0.8103 1.6265 0.8193 1.5878 0.8313 0.7745 0.8284 1.6265 0.7746 1.6306 0.8087 0.7746 1.6777 0.7645 0.8060 1.6890 0.7970 0.7627 1.6007 0.8170 0.8276 0.8103 1.6265 0.8193 1.5878 0.8313 0.7745 0.8284 1.6265 0.7746 1.6306 0.8087 0.7746 1.6777 0.7645 0.8060 1.6890 0.7970 0.7627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7219 0.6857 0.1497 0.1435 0.6785 0.1276 0.6455 0.7751 0.1735 0.1750 0.6824 0.6805 0.1473 0.7757 0.6783 0.7754 0.1285 0.7619 0.6297 0.1562 0.6352 0.7601 0 1 0 2 0 7 2 10 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007636127 -533.958273224876 2.70475 0.34573 3.05048 0.45681 -0.00992 0.44689 2.40479 0.33587 2.74065 4.12508 10.48512 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9935,1.8056,-.6647;-.8902,1.6219,.2817;-.0712,1.8433,-.9885;1.8908,1.1393,-.6134;-2.0414,-1.3772,1.4077;-1.9344,-1.2576,.4322;-1.5686,-.8771,-1.2051;-1.4044,.0824,-1.0973;-1.5361,-2.1709,1.6095;-.672,-1.2674,-1.2613;1.717,1.7741,-1.336;2.0332,2.6171,-.9976;1.0141,-1.8965,-1.2235;1.3567,-1.3387,-.4972;1.3956,-1.5067,-2.0161;-.3949,.6732,1.9432;-.4062,.9279,2.8708;-1.0185,-.089,1.8552;1.8513,-.0988,.694;1.0809,.1712,1.2475;2.5931,-.2174,1.2948; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.7596111374 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.246e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9935,1.8056,-.6647;-.8902,1.6219,.2817;-.0712,1.8433,-.9885;1.8908,1.1393,-.6134;-2.0414,-1.3772,1.4077;-1.9344,-1.2576,.4322;-1.5686,-.8771,-1.2051;-1.4044,.0824,-1.0973;-1.5361,-2.1709,1.6095;-.672,-1.2674,-1.2613;1.717,1.7741,-1.336;2.0332,2.6171,-.9976;1.0141,-1.8965,-1.2235;1.3567,-1.3387,-.4972;1.3956,-1.5067,-2.0161;-.3949,.6732,1.9432;-.4062,.9279,2.8708;-1.0185,-.089,1.8552;1.8513,-.0988,.694;1.0809,.1712,1.2475;2.5931,-.2174,1.2948; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1521 GEPOL Volume 818.3261 GEPOL Surface-area 659.8797 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01005135 394.75961114 -928.76966249 -1522.33070591 593.56104342 -0.06871123 -1064.68038198 530.67033063 2.00629340 34.999968207863 34.999968207863 69.999936415725 -35.079144714105 -3.126841069096 -38.205985783201 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3781 -530.3029 -530.0716 -530.0659 -530.0468 -529.8322 -529.7152 -30.5905 -30.2497 -30.0973 -30.0690 -29.8073 -29.6742 -29.3478 -16.4183 -16.1605 -15.9029 -15.8061 -15.7446 -15.6040 -15.4979 -13.2148 -12.8656 -12.4435 -12.3417 -12.1564 -11.9632 -11.5049 -10.2794 -10.1672 -10.0016 -9.9386 -9.9235 -9.7814 -9.6571 2.8814 4.2794 4.6667 4.9439 5.3297 5.9327 7.2318 7.8596 8.2256 8.6871 9.1147 9.3996 9.5777 9.7921 22.5741 22.8256 23.3275 23.4734 23.7054 23.9742 24.2828 24.9714 25.6250 25.8582 26.3839 26.4750 26.9047 27.3878 27.4799 27.9125 28.4312 28.8870 29.1677 29.6664 30.4072 31.0024 31.5473 31.7140 32.2008 32.5528 32.6475 33.1108 33.6381 34.2927 35.2181 36.2910 37.8875 38.3877 39.8171 46.5127 47.6618 48.1018 48.2125 48.3239 48.3664 48.4956 48.5172 48.5563 48.5740 48.7160 48.8035 48.8681 48.9454 49.0954 49.2129 49.3081 49.4590 49.5590 50.2202 50.8748 52.3720 52.9052 53.3611 53.9899 54.0659 54.9790 56.0403 68.0353 68.1726 68.7719 68.8345 69.6068 70.3641 71.0367 73.5631 73.7878 74.0891 74.4888 75.0438 75.2382 75.5078 687.0019 689.1751 691.5582 694.1497 694.6627 695.2691 696.5925 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.935318 0.446323 0.446633 0.460429 -0.916046 0.457750 -0.950526 0.443612 0.458223 0.446333 -0.911802 0.458493 -0.910614 0.462735 0.458085 -0.901940 0.470283 0.468208 -0.898696 0.475501 0.472334 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9353 0.5537 0.5534 0.5396 8.9160 0.5422 8.9505 0.5564 0.5418 0.5537 8.9118 0.5415 8.9106 0.5373 0.5419 8.9019 0.5297 0.5318 8.8987 0.5245 0.5277 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9353 0.4463 0.4466 0.4604 -0.9160 0.4578 -0.9505 0.4436 0.4582 0.4463 -0.9118 0.4585 -0.9106 0.4627 0.4581 -0.9019 0.4703 0.4682 -0.8987 0.4755 0.4723 1.6007 0.8170 0.8276 0.8104 1.6265 0.8193 1.5878 0.8313 0.7745 0.8284 1.6265 0.7746 1.6306 0.8087 0.7746 1.6776 0.7645 0.8059 1.6890 0.7970 0.7627 1.6007 0.8170 0.8276 0.8104 1.6265 0.8193 1.5878 0.8313 0.7745 0.8284 1.6265 0.7746 1.6306 0.8087 0.7746 1.6776 0.7645 0.8059 1.6890 0.7970 0.7627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7219 0.6857 0.1496 0.1435 0.6785 0.1276 0.6455 0.7751 0.1734 0.1750 0.6825 0.6805 0.1473 0.7757 0.6783 0.7754 0.1285 0.7619 0.6298 0.1562 0.6352 0.7601 0 1 0 2 0 7 2 10 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007636127 -533.958271135949 2.70475 0.34575 3.05050 0.45681 -0.01015 0.44666 2.40479 0.33593 2.74071 4.12512 10.48521